1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran

C48H32O — CID 168748669

IUPAC1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)cc(-c6cccc(-c7ccccc7)c6)c5)c4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C48H32O/c1-3-11-33(12-4-1)35-21-23-36(24-22-35)42-29-43(39-17-9-15-37(27-39)34-13-5-2-6-14-34)31-44(30-42)40-18-10-16-38(28-40)41-25-26-46-45-19-7-8-20-47(45)49-48(46)32-41/h1-32H/i7D,8D,19D,20D,25D,26D,32D
InChIKeyIATWZLVHNVUCQW-QCSHDJCZSA-N
MW631.83 g/mol
LogP13.59
Rot. Bonds6

About 1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran

1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran (PubChem CID 168748669) has the molecular formula C48H32O and a molecular weight of 631.83 g/mol. Its IUPAC name is 1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran
PubChem CID168748669
Molecular FormulaC48H32O
Molecular Weight631.83 g/mol
Exact Mass631.29
IUPAC Name1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)cc(-c6cccc(-c7ccccc7)c6)c5)c4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C48H32O/c1-3-11-33(12-4-1)35-21-23-36(24-22-35)42-29-43(39-17-9-15-37(27-39)34-13-5-2-6-14-34)31-44(30-42)40-18-10-16-38(28-40)41-25-26-46-45-19-7-8-20-47(45)49-48(46)32-41/h1-32H/i7D,8D,19D,20D,25D,26D,32D
InChIKeyIATWZLVHNVUCQW-QCSHDJCZSA-N
XLogP13.59
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.83
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748692
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 168748912
2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280134
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406674
1,2,3,4,5,6,7,8-octadeuterio-9-[5-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177292506
1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405719
1,2,3,4,6,8-hexadeuterio-7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167419434
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
CID 168748627
1,2,3,4,5,6,8-heptadeuterio-7-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-5-[3-(3-phenylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 169279952
1,2,3,4,6,8,9-heptadeuterio-7-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 166587485
1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 170662504
2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107189

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran?
The IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran (CID 168748669) is 1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran.
What is the SMILES notation for 1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran?
The canonical SMILES for 1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)cc(-c6cccc(-c7ccccc7)c6)c5)c4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran?
The InChIKey is IATWZLVHNVUCQW-QCSHDJCZSA-N. The full InChI is InChI=1S/C48H32O/c1-3-11-33(12-4-1)35-21-23-36(24-22-35)42-29-43(39-17-9-15-37(27-39)34-13-5-2-6-14-34)31-44(30-42)40-18-10-16-38(28-40)41-25-26-46-45-19-7-8-20-47(45)49-48(46)32-41/h1-32H/i7D,8D,19D,20D,25D,26D,32D.
What are the key properties of 1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran?
1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran has a molecular weight of 631.83 g/mol, XLogP of 13.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran is sourced from PubChem (CID 168748669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).